Materials Data on PH6SN3 by Materials Project

doi:10.17188/1286380

Title: Materials Data on PH6SN3 by Materials Project

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Abstract

PN3H6S is alpha Np structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight PN3H6S clusters. P5+ is bonded in a distorted tetrahedral geometry to three N3- and one S2- atom. There is two shorter (1.67 Å) and one longer (1.68 Å) P–N bond length. The P–S bond length is 1.97 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to one P5+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-707324

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; PH6SN3; H-N-P-S

OSTI Identifier:: 1286380

DOI:: https://doi.org/10.17188/1286380

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                    The Materials Project. Materials Data on PH6SN3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1286380.

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                    The Materials Project. Materials Data on PH6SN3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1286380

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                    The Materials Project. 2020.  
"Materials Data on PH6SN3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1286380.  https://www.osti.gov/servlets/purl/1286380. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1286380,

  title        = {Materials Data on PH6SN3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PN3H6S is alpha Np structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight PN3H6S clusters. P5+ is bonded in a distorted tetrahedral geometry to three N3- and one S2- atom. There is two shorter (1.67 Å) and one longer (1.68 Å) P–N bond length. The P–S bond length is 1.97 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to one P5+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. S2- is bonded in a single-bond geometry to one P5+ atom.},

  doi          = {10.17188/1286380},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1286380

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